3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C32H32N8O3 — CID 11444562

IUPAC3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCn1c2ccc(OCC(=O)N3CCN(c4ncccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C32H32N8O3/c1-3-40-25-8-5-19(43-18-26(41)38-11-13-39(14-12-38)32-33-9-4-10-34-32)15-21(25)28-22-16-35-31(42)29(22)27-20(30(28)40)6-7-24-23(27)17-37(2)36-24/h4-5,8-10,15,17H,3,6-7,11-14,16,18H2,1-2H3,(H,35,42)
InChIKeyKBOOQFUQCHHJHW-UHFFFAOYSA-N
MW576.66 g/mol
LogP3.07
Rot. Bonds5

About 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 11444562) has the molecular formula C32H32N8O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID11444562
Molecular FormulaC32H32N8O3
Molecular Weight576.66 g/mol
Exact Mass576.26
IUPAC Name3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCn1c2ccc(OCC(=O)N3CCN(c4ncccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C32H32N8O3/c1-3-40-25-8-5-19(43-18-26(41)38-11-13-39(14-12-38)32-33-9-4-10-34-32)15-21(25)28-22-16-35-31(42)29(22)27-20(30(28)40)6-7-24-23(27)17-37(2)36-24/h4-5,8-10,15,17H,3,6-7,11-14,16,18H2,1-2H3,(H,35,42)
InChIKeyKBOOQFUQCHHJHW-UHFFFAOYSA-N
XLogP3.07
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 11444562) is 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CCn1c2ccc(OCC(=O)N3CCN(c4ncccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is KBOOQFUQCHHJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O3/c1-3-40-25-8-5-19(43-18-26(41)38-11-13-39(14-12-38)32-33-9-4-10-34-32)15-21(25)28-22-16-35-31(42)29(22)27-20(30(28)40)6-7-24-23(27)17-37(2)36-24/h4-5,8-10,15,17H,3,6-7,11-14,16,18H2,1-2H3,(H,35,42).
What are the key properties of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 576.66 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 11444562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).